 | | 5LZ | | Name: | 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | | Formula: | C19 H17 Cl2 N3 O3 | | SMILES: | C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl | | InChi: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m1/s1 | | Synonyms: | Difenoconazole | | Definition date: | 2015-10-21 | | Last modified: | 2021-03-01 | | Release date: | 2016-02-10 | | Identifier: | 1-[[(2~{S},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
|
 | | GLF | | Name: | alpha-D-glucopyranosyl fluoride | | Formula: | C6 H11 F O5 | | SMILES: | FC1OC(C(O)C(O)C1O)CO | | InChi: | InChI=1S/C6H11FO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 | | Synonyms: | 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | alpha-D-glucopyranosyl fluoride |
|
 | | K3Q | | Name: | 3,6-O-dimethyl-D-glucose | | Formula: | C8 H16 O6 | | SMILES: | COC[CH]1O[CH](O)[CH](O)[CH](OC)[CH]1O | | InChi: | InChI=1S/C8H16O6/c1-12-3-4-5(9)7(13-2)6(10)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1 | | Definition date: | 2019-04-17 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (2~{R},3~{R},4~{S},5~{R},6~{R})-4-methoxy-6-(methoxymethyl)oxane-2,3,5-triol |
|
 | | 5LW | | Name: | 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | | Formula: | C19 H17 Cl2 N3 O3 | | SMILES: | C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl | | InChi: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m0/s1 | | Synonyms: | Difenoconazole | | Definition date: | 2015-10-21 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-10 | | Identifier: | 1-[[(2~{S},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
|
 | | 5LX | | Name: | 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole | | Formula: | C19 H17 Cl2 N3 O3 | | SMILES: | C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl | | InChi: | InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19-/m0/s1 | | Synonyms: | Difenoconazole | | Definition date: | 2015-10-21 | | Last modified: | 2020-06-17 | | Release date: | 2016-02-10 | | Identifier: | 1-[[(2~{R},4~{S})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole |
|
 | | JO8 | | Name: | 3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid | | Formula: | C12 H11 N3 O5 | | SMILES: | Nc1cccc(C(O)=O)c1C(=O)N[CH]2CC(=O)NC2=O | | InChi: | InChI=1S/C12H11N3O5/c13-6-3-1-2-5(12(19)20)9(6)11(18)14-7-4-8(16)15-10(7)17/h1-3,7H,4,13H2,(H,14,18)(H,19,20)(H,15,16,17)/t7-/m0/s1 | | Definition date: | 2019-03-13 | | Last modified: | 2019-08-02 | | Release date: | 2019-08-07 | | Identifier: | 3-azanyl-2-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyl]benzoic acid |
|
 | | 51R | | Name: | 3-(trifluoromethyl)aniline | | Formula: | C7 H6 F3 N | | SMILES: | c1ccc(cc1C(F)(F)F)N | | InChi: | InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 | | Definition date: | 2015-07-13 | | Last modified: | 2016-07-29 | | Release date: | 2016-08-03 | | Identifier: | 3-(trifluoromethyl)aniline |
|
 | | NYK | | Name: | [(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile | | Formula: | C10 H8 N2 O | | SMILES: | C(C#N)C1C(Nc2ccccc12)=O | | InChi: | InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1 | | Definition date: | 2016-03-11 | | Last modified: | 2016-03-18 | | Release date: | 2016-03-23 | | Identifier: | 2-[(3S)-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanenitrile |
|
 | | WCA | | Name: | p-coumaroyl-CoA | | Formula: | C30 H42 N7 O18 P3 S | | SMILES: | c12n(cnc1c(ncn2)N)C4OC(COP(OP(OCC(C(C(NCCC(NCCSC(C=Cc3ccc(cc3)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O)C(OP(O)(O)=O)C4O | | InChi: | InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1 | | Definition date: | 2015-07-31 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(4-hydroxyphenyl)prop-2-enethioate (non-preferred name) |
|
 | | DOV | | Name: | 1-amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1h-benzo[D]imidazol-2-yl)quinolin-2(1H)-one | | Formula: | C21 H37 F N6 O | | SMILES: | FC1CCCC2NC(=O)C(C(N)C12)C3NC5C(N3)CC(N4CCN(CC4)C)CC5 | | InChi: | InChI=1S/C21H37FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h12-20,24-25H,2-11,23H2,1H3,(H,26,29)/t12-,13+,14-,15-,16-,17-,18+,19+,20-/m1/s1 | | Definition date: | 2014-08-15 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | (3S,4R,4aS,5S,8aR)-4-amino-5-fluoro-3-[(2R,3aR,5R,7aR)-5-(4-methylpiperazin-1-yl)octahydro-1H-benzimidazol-2-yl]octahydroquinolin-2(1H)-one |
|
 | | YZY | | Name: | (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate | | Formula: | C37 H70 O5 | | SMILES: | O=C(OC(CO)COC(=O)CCCCCCCC=C/CCCCCCCC)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1 | | Definition date: | 2012-12-17 | | Last modified: | 2015-01-30 | | Release date: | 2015-02-04 | | Identifier: | (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate |
|
 | | 5NU | | Name: | 5-nitrouracil | | Formula: | C4 H3 N3 O4 | | SMILES: | O=C1C([N+]([O-])=O)=CNC(=O)N1 | | InChi: | InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9) | | Definition date: | 2012-10-25 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 5-nitropyrimidine-2,4(1H,3H)-dione |
|
 | | 2GW | | Name: | 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate | | Formula: | C21 H28 N2 O17 P2 | | SMILES: | O=C2C(c1ccccc1)=CN(C(=O)N2)C3OC(C(O)C3O)COP(=O)(OP(=O)(OC4OC(C(O)C(O)C4O)CO)O)O | | InChi: | InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1 | | Definition date: | 2012-01-04 | | Last modified: | 2013-01-18 | | Release date: | 2013-01-18 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-5-phenyl-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
|
 | | NC8 | | Name: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium | | Formula: | C30 H34 Br N4 O3 | | SMILES: | Brc1ccc(cc1)C(=O)OCC4=CC[NH2+]CC(CN(C(=O)Cc2ccc(N)cc2)Cc3ccc(N)cc3)C4 | | InChi: | InChI=1S/C30H33BrN4O3/c31-26-7-5-25(6-8-26)30(37)38-20-23-13-14-34-17-24(15-23)19-35(18-22-3-11-28(33)12-4-22)29(36)16-21-1-9-27(32)10-2-21/h1-13,24,34H,14-20,32-33H2/p+1/t24-/m1/s1 | | Definition date: | 2011-08-08 | | Last modified: | 2012-07-27 | | Identifier: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium |
|
 | | 0S3 | | Name: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid | | Formula: | C21 H30 N2 O3 S | | SMILES: | O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2 | | InChi: | InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15- | | Definition date: | 2012-05-14 | | Last modified: | 2012-06-22 | | Identifier: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid |
|
 | | AQN | | Name: | 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid | | Formula: | C14 H8 O5 S | | SMILES: | O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3 | | InChi: | InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19) | | Definition date: | 2011-10-20 | | Last modified: | 2011-12-23 | | Identifier: | 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
|
 | | 3AP | | Name: | 3-AMINOPYRIDINE | | Formula: | C5 H7 N2 | | SMILES: | Nc1ccc[nH+]c1 | | InChi: | InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2/p+1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 3-aminopyridinium |
|
 | | ATM | | Name: | 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE | | Formula: | C10 H14 N5 O7 P | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(N=[N+]=[N-])C2)COP(=O)(O)O | | InChi: | InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 3'-azido-3'-deoxythymidine 5'-(dihydrogen phosphate) |
|
